Theoretical studies of structures and stabilities of a new odd-numbered fullerene dimer: C141

Xingfa Gao, Hui Yuan, Zhenling Chen, Yuliang Zhao

Research output: Contribution to journalArticle

12 Scopus citations

Abstract

The possible isomers of a newly synthesized C141 molecule are calculated using MNDO, AM1, PM3, B3LYP/3-21G, and B3LYP/6-31G(d) methods. The geometry optimizations showed that the isomer 8-8 has the lowest total energy in all 64 possible structures of C141. Unlike those of C130, C140, etc., the C141 8-8 shows a new structure: two C70 side cages open [6.6] ring junctions located at the equator (instead of cap) area to create new chemical bonds for the bridge atom. Theoretical measurements of the average length of the long and short axes of C70 side cages in the C141 molecule reveal that when two C70 cages are connected with each other at the equators, their geometric shapes become more spherical compared with the pristine C 70; this leads to a reduction of the molecular polarizability. Analysis of the local and global strain indicates that the global strain of C70 monomer in the C141 8-8 is greatly reduced compared to the pristine C70. The stable C70 derivatives that are formed with reacted C - C bonds in the equator area may put new insights into fullerene chemistry, in particular, for C70 to react with a large molecule. The results are discussed together with the experimental data.

Original languageEnglish (US)
Pages (from-to)2023-2030
Number of pages8
JournalJournal of Computational Chemistry
Volume25
Issue number16
DOIs
StatePublished - Dec 1 2004

Keywords

  • B3LYP
  • C
  • Calculations
  • Stabilities
  • Structures

ASJC Scopus subject areas

  • Chemistry(all)
  • Safety, Risk, Reliability and Quality

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